TITLE

LIST OF POSTERS PRESENTED BY PARTICIPANTS

SURNAME, NAME

Calculations on optimized structured Poly(3,4-ethylenedioxythiopene) PEDOT

AGBAOYE, Ridwan Olamide

Absorption enhancedment in hexagonalplasmonic solar cell

AHMED, Muhammad Hamdy

Bilayered semiconductor graphenenanostructures with periodically arrangedhexagonal holes as perspective material forphotovoltaics

ANTIPINA, Liubov Yu

Ab-initio study of oxygen vacancy andhydrogen doping in anatase TiO2

ATAEI, Seyedeh Samaneh

Structural and electronic properties ofLi2CoPO4F as Cathode material in Lithium-ionbatteries

AZIMIGEHRAZ, Seyedjavad

Molecular dynamics study of gas separationby flexible graphyne-3 sheet

AZIZI, Khatereh

TITLE

LIST OF POSTERS PRESENTED BY PARTICIPANTS

SURNAME, NAME

Dramatic changes in DNA conductance withstretching: Structural Polymorphism at acritical extension

BAG, Saientan

Thermal effect on the microstructure ofCarboxymethyl cellulose: Rheologicalconsideration

BENSLIMANE, Abdelhakim

Atomic scale investigation of grapheneMoire’ structures on NI(100)

CARNEVALI, Virginia

Using the fractional-dimensional approach(FDA) to study exciton binding energies inGaAs films on AlxGa1-xAs substrates

CHEN, Lei

Identifying optimal dye sensitizers for use insolar cells: A density functional theory study

DEBNATH, Saikat

Adsorption on a nanoporous organic polymerfor clean energy application: A multiscalemodeling study using Density FunctionalTight Binding Approach

DOMINGUEZ CASTRO, Adrian

TITLE

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SURNAME, NAME

(Meta)stability and dynamics of goldnanoclusters at finite-temperature

GUEDES-SOBRINHO, Diego

DFT modelling of doped ZnO nanowires withvarious diameters

LISOVSKI, Oleg

Anisotropic interactions and strain-inducedtopological phase transition in Sb2Se3 andBi2Se3

LIU WenLiang

Accounting for spin-orbit coupling andelectronic correlations in calculations of theelectronic structure of actinide materials

LUKOYANOV, Alexey V.

An algorithm to calculate the ground state(low-spin) energy and force of multi-centretransition metal (MCTM) complexes

MARTIN, Henry

Water adsorption at metal surfaces: A firstprinciples study of the p(!3x!3)R30oH2Obilayer on Ru(0001)

MATERZANINI, Giuliana

TITLE

LIST OF POSTERS PRESENTED BY PARTICIPANTS

SURNAME, NAME

Theoretical analysis of the physicalproperties of LaNiO3 and its applications insolid oxide fuel cells and batteries

MISRA, Debolina

Improving discharge performance of Li-airbatteries with electrode microstructuralmodifications

MISTRY, Aashutosh andMUKHERJEE, Partha P.

Nanoclusters on graphene/lr(111): Insightsfrom ab-initio calculations and experiments

MOHAMED, Fatema Yahya

Molecular dynamics simulation of hydrogenstorage in graphene-like MoS2 nanosheets

MONTAZERI HEDESH, Abbas

Granular chain translocation in thehorizontally vibrated periodic ratchetchannel

MORTAZAVI GHEPCHAGH, Fariba

Surface and size effects of nanostructureswith negative curvature

OUYANG, Gang

TITLE

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SURNAME, NAME

A first-principles examination of conductingmonolayer 1T’-MX2(M=Mo, W; X=S, Se, Te):Promising catalysts for hydrogen evolutionreaction and its enhancement by strain

PUTUNGAN, Darwin Barayang

Spin-orbital fluctuating dynamics usingenhanced Raman shift of magnetic resonanceforce microscopy in ferromagnetic correlatedelectronic system perovskite multi-films

REN, Ren

Cytokine interleukin-2 (IL-2) as a prevalentrole in the growth, activation anddifferentiation of T cells.

SAIMA, Kalsoom

First princple study of graphyne and itsderivatives

SARKAR, Utpal

Electronic properties of nanocrystalline"-SnS and "-SnSe - a new cubic phase of Tinsulfide and tin selenide

SEGEV, Elad

Multiferroic two-dimensional materialsSEIXAS ROCHA, Leandro

TITLE

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SURNAME, NAME

3-D simulations of slurries forelectrochemical energy storage applications

SHUKLA, Garima

Half-metallic ferromagnetism and surfacefunctionalization-induced metal-insulatortransition in graphene-like two-dimensionalCr2C crystals

SI, Chen

Geometrical optimization of a thermoelectricdevice

SOARES FERREIRA NUNESTEIXEIRA, Sofia Luisa

A multiscale model to study the discharge oflithium sulfur batteries

THANGAVEL, Vigneshwaran

Surface Lithium effects on the structure andelectronic properties of porous silicon

TREJO BANOS, Alejandro

Study of adsorption and dissociation pathwayof H2 molecule on MgnRh (n=1-10) clusters: Afirst principle investigation

TRIVEDI, Ravi Kumar

TITLE

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SURNAME, NAME

Generation of MnO2 nanotubes usingcomputer simulation techniques

TSHWANE, David Magolego

Magnetization reversal of magneticanisotropy in LixFePO4

TUMURBAATAR, Tsevelmaa

Passivation of surface states ofalpha-Fe2O3(0001) surface by deposition ofGa2O3 overlayers: A density functional theorystudy

ULMAN, Kanchan Ajit

Multiscale approach to simulating the metalvapor condensation

VORONTSOV, Alexander

The simulation of Majorana qubits by Isingchain

YU, Jing

Influence of electric field on methaneadsorption in metal-organic frameworks

ZARBO, Liviu